logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03870378

 MMsINC code: MMs03079528
Type: Neutral
Formula: C14H19NO5S
SMILES:   S(=O)(=O)(NCC(C(CC)C=O)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13+/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=16.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.374 g/mol  logS: -2.08056  SlogP: 1.19922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135823  Sterimol/B1: 2.14364  Sterimol/B2: 4.26502  Sterimol/B3: 4.63879
  Sterimol/B4: 7.27433  Sterimol/L: 14.2796 
 
 Surface and Volume Properties
  Accessible surface: 536.732  Positive charged surface: 304.703  Negative charged surface: 232.029  Volume: 280.625
  Hydrophobic surface: 329.006  Hydrophilic surface: 207.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03079529
PUBCHEM-ZINC03870378